GENERAL INFO

Title: 000015194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 F 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -351.955365620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -2.7672 0.0206 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7448 -28.1832 -24.8150 -2.2310 0.0016 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -351.955364127 Eh
Zero-point correction 0.039874 Eh
Thermal correction to Energy 0.044865 Eh
Thermal correction to Enthalpy 0.045809 Eh
Thermal correction to Gibbs Free Energy 0.011364 Eh
Sum of electronic and zero-point Energies -351.915490 Eh
Sum of electronic and thermal Energies -351.910499 Eh
Sum of electronic and thermal Enthalpies -351.909555 Eh
Sum of electronic and thermal Free Energies -351.944000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6500 -2.7828 0.0144 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9112 -28.3500 -24.8150 -1.9260 -0.0013 0.0011

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